Geometry & MOs

Info

ID:

80377

PubChem CID:

49834216

Reduced:

FCl2O4N8H31C38 (1)

Stoich.:

AB2C4D8E31F38 (1)

Weight, g/mol:

520.236893

ΔHf, kcal/mol:

-20.59

Dipole, Da:

6.0

IP(EA), eV:

 -9.35(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-methyl-2-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1(CC1)C2=NN=C(C=C2)C3=CC=C(C=C3)CO)NC(=O)C4=CN=C5N4[C@](C(=O)N5C6=CC(=C(C(=C6)Cl)F)Cl)(C)CC7=CC=C(C=C7)C#N

DOS

IR

Vibrations